FMO DATABASE

FMODB ID: N1N7Q

Calculation Name: 7CB7-B-Xray346

Preferred Name:

Target Type:

Ligand Name: (1r,2s)-2-({n-[(benzyloxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

ligand 3-letter code: B1S

PDB ID: 7CB7

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-11-30

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	590
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603

Total energy (hartree)

FMO2-HF: Electronic energy	-5684811.175571
FMO2-HF: Nuclear repulsion	5540253.668747
FMO2-HF: Total energy	-144557.506823
FMO2-MP2: Total energy	-144960.029726

3D Structure

Snapshot

Ligand structure

K36

Ligand Interaction

Ligand binding energy (frag 306 : frag 1-305)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-126.803634	-90.118208	55.173458	-28.897929	-62.960954	0.036992

Interactive mode: IFIE and PIEDA for fragment #306(B:402:K36)

Summations of interaction energy for fragment #306(B:402:K36)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-161.401	-124.246	82.629	-43.834	-75.946	-0.086

Interaction energy analysis for fragmet #306(B:402:K36)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.100 / q_NPA : -0.075

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
27	B	27	LEU	0	-0.056	-0.009	3.477	-1.060	-0.581	0.003	-0.089	-0.393	0.000
28	B	28	ASN	0	-0.029	-0.023	5.144	-0.912	-0.842	-0.001	-0.002	-0.067	0.000
41	B	41	HIS	0	-0.015	-0.023	2.702	-6.771	-2.466	2.038	-1.717	-4.625	-0.015
42	B	42	VAL	0	0.030	0.017	4.495	-0.007	0.152	-0.001	-0.017	-0.142	0.000
44	B	44	CYS	0	-0.071	-0.016	4.520	0.142	0.230	-0.001	-0.006	-0.082	0.000
49	B	49	MET	0	-0.071	-0.030	2.495	-2.185	-0.919	1.766	-0.457	-2.575	0.001
50	B	50	LEU	0	0.000	0.019	4.074	-0.786	-0.599	0.000	-0.020	-0.167	0.000
52	B	52	PRO	0	-0.011	0.032	4.220	0.168	0.259	-0.001	-0.008	-0.082	0.000
54	B	54	TYR	0	0.053	-0.019	3.320	-0.311	0.086	0.014	-0.090	-0.321	0.000
140	B	140	PHE	0	0.041	-0.004	2.673	-3.046	-1.428	0.899	-0.861	-1.656	0.010
141	B	141	LEU	0	0.036	0.037	2.746	-6.811	-4.335	0.463	-1.112	-1.827	-0.007
142	B	142	ASN	0	0.056	0.028	2.086	-1.382	4.442	3.548	-3.087	-6.286	-0.006
143	B	143	GLY	0	0.056	0.041	2.644	-1.249	-0.430	0.468	-0.009	-1.278	0.004
144	B	144	SER	0	-0.010	-0.004	2.662	0.006	2.050	0.674	-0.765	-1.952	0.001
146	B	146	GLY	0	0.041	-0.004	3.521	-2.202	-1.133	-0.001	-0.216	-0.852	0.002
163	B	163	HIS	0	-0.017	-0.014	1.805	-19.895	-22.834	11.325	-4.036	-4.349	0.043
164	B	164	HIS	0	0.015	0.005	3.186	-2.983	-2.068	0.025	-0.252	-0.687	0.000
165	B	165	MET	0	0.017	0.012	2.206	-21.599	-15.275	8.572	-5.522	-9.374	-0.020
166	B	166	GLU	-1	-0.777	-0.835	1.960	-20.054	-15.259	10.175	-4.534	-10.435	0.011
167	B	167	LEU	0	0.036	0.033	2.431	-9.481	-7.212	1.478	-1.287	-2.459	-0.019
168	B	168	PRO	0	0.050	0.022	4.984	-0.927	-0.768	-0.001	-0.005	-0.153	0.000
172	B	172	HIS	1	0.777	0.880	2.838	-11.364	-9.118	0.461	-0.937	-1.770	0.009
181	B	181	PHE	0	0.009	-0.006	4.325	0.075	0.191	-0.001	-0.006	-0.108	0.000
187	B	187	ASP	-1	-0.721	-0.810	2.145	-2.713	-2.458	2.331	-1.013	-1.573	0.002
188	B	188	ARG	1	0.935	0.969	2.315	0.516	0.551	2.305	0.335	-2.675	-0.014
189	B	189	GLN	0	0.002	0.018	1.968	-11.393	-10.269	8.636	-3.099	-6.660	-0.038
190	B	190	THR	0	-0.032	-0.026	4.012	0.383	0.759	0.004	-0.083	-0.297	0.000
192	B	192	GLN	0	0.059	0.038	4.526	0.778	0.897	-0.001	-0.002	-0.116	0.000
328	B	522	HOH	0	-0.019	-0.020	2.566	-3.742	-2.462	0.776	-0.871	-1.185	-0.013
360	B	554	HOH	0	0.012	0.007	1.856	-8.866	-11.161	7.051	-2.818	-1.938	-0.029
374	B	568	HOH	0	-0.052	-0.047	2.442	-2.918	-0.567	1.211	-1.785	-1.777	-0.016
378	B	572	HOH	0	-0.020	-0.032	4.798	-0.418	-0.374	-0.001	-0.003	-0.041	0.000
380	B	574	HOH	0	-0.058	-0.047	3.804	0.508	0.607	0.000	-0.025	-0.074	0.000
386	B	580	HOH	0	-0.012	-0.008	2.150	-1.387	0.682	1.501	-1.665	-1.906	-0.016
450	B	644	HOH	0	0.007	-0.004	2.372	0.381	1.053	0.544	-0.410	-0.806	-0.002
452	B	646	HOH	0	-0.021	-0.027	2.535	-4.290	-1.367	1.049	-1.867	-2.104	-0.011
472	B	666	HOH	0	0.007	-0.004	1.668	-13.249	-19.923	15.321	-5.493	-3.154	0.037
1	B	1	SER	0	-0.042	-0.019	33.247	-0.005	-0.005	0.000	0.000	0.000	0.000
2	B	2	GLY	0	0.051	0.027	29.202	-0.003	-0.003	0.000	0.000	0.000	0.000
3	B	3	PHE	0	-0.015	0.010	26.674	-0.005	-0.005	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.967	0.994	23.528	-0.676	-0.676	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.874	0.961	18.496	-1.120	-1.120	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.019	0.001	21.389	-0.014	-0.014	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.067	0.044	17.812	0.017	0.017	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.001	0.000	19.451	-0.154	-0.154	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.015	0.000	20.144	0.082	0.082	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.042	0.007	18.039	-0.012	-0.012	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.028	0.028	19.383	0.035	0.035	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.884	0.933	21.102	-0.649	-0.649	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.048	0.032	15.362	-0.051	-0.051	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.755	-0.836	16.467	1.171	1.171	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.000	0.025	17.289	-0.011	-0.011	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.062	-0.030	16.995	-0.126	-0.126	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.021	0.027	10.818	-0.019	-0.019	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.015	0.004	12.769	-0.130	-0.130	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.008	0.002	9.857	0.301	0.301	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.004	-0.008	9.120	-0.138	-0.138	0.000	0.000	0.000	0.000
21	B	21	THR	0	-0.009	-0.015	8.634	-0.068	-0.068	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.059	-0.010	10.136	0.018	0.018	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.013	0.036	11.072	-0.085	-0.085	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.018	0.007	11.322	0.052	0.052	0.000	0.000	0.000	0.000
25	B	25	THR	0	0.018	0.049	5.987	0.257	0.257	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.036	0.032	6.236	-0.072	-0.072	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.029	0.005	7.787	-0.308	-0.308	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.012	-0.005	10.913	0.169	0.169	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.021	-0.018	13.990	-0.142	-0.142	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.016	0.010	17.250	0.046	0.046	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.690	-0.808	20.326	0.318	0.318	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.760	-0.814	22.376	0.204	0.204	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.010	0.000	18.328	-0.057	-0.057	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.000	-0.003	13.496	0.087	0.087	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.034	-0.017	14.176	-0.146	-0.146	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.036	0.012	9.015	0.274	0.274	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.034	0.018	5.737	-0.017	-0.017	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.826	0.891	6.224	1.211	1.211	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.022	-0.005	7.509	0.355	0.355	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.050	0.001	6.920	0.109	0.109	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.038	-0.006	6.270	-0.201	-0.201	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.909	-0.957	6.607	-1.677	-1.677	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.772	-0.813	7.121	-1.166	-1.166	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.050	-0.028	6.891	0.025	0.025	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.035	0.027	7.488	0.045	0.045	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.791	-0.849	10.022	-0.608	-0.608	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.867	-0.933	13.635	-0.525	-0.525	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.082	-0.043	8.586	0.059	0.059	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.017	0.012	12.331	0.067	0.067	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.022	0.004	13.757	0.080	0.080	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.913	0.965	15.301	0.547	0.547	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.819	0.932	12.434	0.629	0.629	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.002	-0.006	16.661	0.034	0.034	0.000	0.000	0.000	0.000
63	B	63	ASN	0	-0.024	-0.013	18.480	-0.036	-0.036	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.059	0.043	19.496	0.024	0.024	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.017	-0.002	16.623	0.003	0.003	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.028	0.015	12.541	-0.050	-0.050	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.007	0.021	14.174	0.045	0.045	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.016	0.014	13.361	0.021	0.021	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.018	-0.013	14.026	0.001	0.001	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.053	0.040	14.604	0.109	0.109	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.035	0.023	15.806	-0.059	-0.059	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.011	0.002	16.034	0.008	0.008	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.021	0.011	18.489	-0.070	-0.070	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.012	0.005	18.532	0.005	0.005	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.005	0.014	17.758	-0.009	-0.009	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.875	0.937	19.251	-0.109	-0.109	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.013	0.017	17.204	0.015	0.015	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.013	-0.013	20.554	-0.027	-0.027	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.022	0.012	21.539	-0.008	-0.008	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.847	0.933	16.069	0.257	0.257	0.000	0.000	0.000	0.000
81	B	81	SER	0	0.021	0.016	16.717	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	82	MET	0	-0.007	0.029	11.053	-0.072	-0.072	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.024	0.026	13.499	0.073	0.073	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.012	0.009	12.560	-0.047	-0.047	0.000	0.000	0.000	0.000
85	B	85	CYS	0	0.009	0.008	7.098	-0.152	-0.152	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.013	-0.001	8.269	-0.272	-0.272	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.029	-0.017	10.695	-0.016	-0.016	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.853	0.917	12.312	0.082	0.082	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.004	0.003	13.878	-0.062	-0.062	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.856	0.931	17.575	-0.054	-0.054	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.020	0.007	18.549	-0.033	-0.033	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.759	-0.818	21.574	0.168	0.168	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.006	-0.008	23.109	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.013	0.003	23.125	0.019	0.019	0.000	0.000	0.000	0.000
95	B	95	ASN	0	0.007	0.000	19.897	-0.030	-0.030	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.038	0.020	23.161	0.006	0.006	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.801	0.893	22.314	-0.505	-0.505	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.021	0.028	22.472	0.074	0.074	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.013	0.005	21.739	-0.040	-0.040	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.889	0.939	24.687	-0.436	-0.436	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.045	-0.030	21.908	0.071	0.071	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.888	0.935	22.759	-0.595	-0.595	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.008	0.007	18.494	0.109	0.109	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.007	0.005	19.612	-0.078	-0.078	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.863	0.920	13.998	-0.395	-0.395	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.033	0.001	15.944	-0.088	-0.088	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.078	0.030	19.147	-0.026	-0.026	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.048	0.026	18.445	0.114	0.114	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.015	0.006	18.691	-0.107	-0.107	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.048	-0.006	19.618	-0.087	-0.087	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.029	-0.040	17.479	0.141	0.141	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.021	0.009	11.659	-0.114	-0.114	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.012	0.013	15.493	0.048	0.048	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.016	0.015	8.947	-0.051	-0.051	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.017	0.000	12.335	-0.218	-0.218	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.059	0.043	8.626	0.313	0.313	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.048	-0.012	8.548	-1.047	-1.047	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.031	0.000	5.274	1.645	1.645	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.015	0.017	7.382	-0.523	-0.523	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.064	0.050	9.079	-0.319	-0.319	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.038	-0.021	11.091	-0.195	-0.195	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.004	-0.019	11.926	0.363	0.363	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.055	-0.006	11.427	-0.201	-0.201	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.044	0.018	13.007	-0.269	-0.269	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.009	-0.002	13.082	0.295	0.295	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.031	-0.004	7.508	-0.404	-0.404	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.013	-0.005	14.181	0.262	0.262	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.040	-0.009	12.313	0.196	0.196	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.046	0.013	14.438	-0.176	-0.176	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.004	0.037	12.552	0.243	0.243	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.716	0.831	13.844	-1.181	-1.181	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.040	0.020	16.168	0.018	0.018	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.028	0.013	14.206	0.151	0.151	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.003	-0.008	13.557	-0.021	-0.021	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.012	0.010	10.258	0.184	0.184	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.004	0.006	8.150	-0.333	-0.333	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.904	0.951	8.810	-0.567	-0.567	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.035	0.008	9.454	0.001	0.001	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.035	-0.004	6.781	0.773	0.773	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.075	-0.033	6.500	-0.801	-0.801	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.012	-0.004	8.562	0.061	0.061	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.037	-0.025	11.371	0.262	0.262	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.031	-0.031	13.438	-0.313	-0.313	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.018	0.012	17.197	0.013	0.013	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.042	-0.011	20.529	-0.030	-0.030	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.817	-0.858	23.679	0.504	0.504	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.037	0.009	27.136	-0.026	-0.026	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.824	-0.909	28.250	0.482	0.482	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.004	0.027	25.141	-0.006	-0.006	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.001	0.014	19.828	0.030	0.030	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.010	-0.009	21.372	-0.077	-0.077	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.033	0.008	16.105	0.115	0.115	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.020	0.014	15.267	-0.116	-0.116	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.023	0.009	6.582	-0.670	-0.670	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.013	0.027	8.719	-0.082	-0.082	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.035	-0.016	6.076	0.020	0.020	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.017	0.027	5.842	0.228	0.228	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.039	-0.007	6.185	1.356	1.356	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.071	0.026	5.966	-2.045	-2.045	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.022	-0.003	6.452	0.821	0.821	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.015	0.009	7.706	-0.419	-0.419	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.703	-0.816	10.180	0.799	0.799	0.000	0.000	0.000	0.000
177	B	177	LEU	0	0.000	-0.005	12.554	-0.082	-0.082	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.792	-0.794	14.800	0.168	0.168	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.022	0.017	10.900	-0.130	-0.130	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.022	-0.022	10.696	-0.258	-0.258	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.072	-0.013	10.403	-0.148	-0.148	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.076	0.033	11.236	0.154	0.154	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.023	0.012	11.893	-0.084	-0.084	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.015	0.005	6.723	-0.116	-0.116	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.017	0.016	5.699	0.055	0.055	0.000	0.000	0.000	0.000
191	B	191	ALA	0	0.002	0.006	6.880	-0.202	-0.202	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.022	0.006	8.013	-0.339	-0.339	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.015	0.009	10.370	0.192	0.192	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.042	0.028	11.814	-0.169	-0.169	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.002	0.012	15.566	0.089	0.089	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.737	-0.831	16.953	0.828	0.828	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.016	-0.013	18.801	-0.068	-0.068	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.034	-0.017	20.902	0.105	0.105	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.035	-0.007	18.838	-0.041	-0.041	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.015	-0.030	23.400	0.008	0.008	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.017	0.010	25.570	-0.011	-0.011	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.004	-0.023	21.523	-0.053	-0.053	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.003	0.020	25.590	-0.005	-0.005	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.001	0.000	27.420	-0.022	-0.022	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.015	0.016	27.427	-0.019	-0.019	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.029	-0.018	26.840	-0.018	-0.018	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.026	0.008	28.957	-0.021	-0.021	0.000	0.000	0.000	0.000
209	B	209	TYR	0	0.003	-0.024	32.337	-0.017	-0.017	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.008	0.004	30.359	-0.014	-0.014	0.000	0.000	0.000	0.000
211	B	211	ALA	0	0.012	0.011	32.393	-0.012	-0.012	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.019	0.017	34.036	-0.018	-0.018	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.018	0.017	34.215	-0.018	-0.018	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.079	-0.037	33.417	-0.013	-0.013	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.014	0.009	36.971	-0.009	-0.009	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.792	-0.865	35.420	0.248	0.248	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.890	0.903	37.182	-0.192	-0.192	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.080	-0.038	35.724	-0.018	-0.018	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.022	0.015	35.613	-0.012	-0.012	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.001	0.013	38.904	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.025	0.006	40.960	-0.009	-0.009	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.865	0.951	43.299	-0.117	-0.117	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.042	-0.018	42.980	-0.010	-0.010	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.045	0.005	42.530	0.010	0.010	0.000	0.000	0.000	0.000
225	B	225	THR	0	0.006	0.012	38.573	-0.013	-0.013	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.009	0.014	41.445	0.010	0.010	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.045	0.017	34.698	0.004	0.004	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.002	0.001	36.674	0.010	0.010	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.734	-0.806	37.672	0.105	0.105	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.037	-0.020	32.160	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.046	0.020	33.101	0.019	0.019	0.000	0.000	0.000	0.000
232	B	232	LEU	0	0.006	0.010	33.199	0.000	0.000	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.008	-0.001	34.595	-0.010	-0.010	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.031	0.016	30.673	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.027	0.017	29.228	0.005	0.005	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.857	0.939	29.488	-0.085	-0.085	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.019	-0.004	30.232	-0.019	-0.019	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.024	0.000	24.698	0.021	0.021	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.008	-0.003	25.357	0.043	0.043	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.768	-0.773	23.381	0.338	0.338	0.000	0.000	0.000	0.000
241	B	241	PRO	0	0.012	0.037	26.510	-0.006	-0.006	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.008	0.001	28.469	0.037	0.037	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.028	0.008	28.396	-0.035	-0.035	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.042	0.024	31.292	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.754	-0.823	29.945	0.318	0.318	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.008	-0.008	25.646	-0.018	-0.018	0.000	0.000	0.000	0.000
247	B	247	VAL	0	0.029	0.015	30.461	0.006	0.006	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.717	-0.787	33.657	0.259	0.259	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.020	0.012	27.549	0.003	0.003	0.000	0.000	0.000	0.000
250	B	250	LEU	0	0.015	0.020	30.424	0.022	0.022	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.031	0.036	33.067	-0.013	-0.013	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.031	0.019	34.023	-0.014	-0.014	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.031	0.029	30.863	-0.012	-0.012	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.013	-0.003	35.489	-0.020	-0.020	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.007	0.005	38.143	-0.016	-0.016	0.000	0.000	0.000	0.000
256	B	256	GLN	0	0.019	0.023	36.292	0.001	0.001	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.063	-0.054	37.513	-0.012	-0.012	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.011	0.025	40.438	-0.012	-0.012	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.019	0.011	39.355	-0.014	-0.014	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.029	0.047	39.577	0.016	0.016	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.040	0.013	35.070	0.003	0.003	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.003	-0.007	37.214	0.004	0.004	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.740	-0.812	39.276	0.164	0.164	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.003	0.018	34.739	-0.007	-0.007	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.080	-0.037	35.202	0.008	0.008	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.018	0.017	36.251	-0.006	-0.006	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.012	0.012	37.495	-0.010	-0.010	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.024	0.007	30.379	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.854	0.915	34.571	-0.136	-0.136	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.798	-0.858	36.295	0.139	0.139	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.015	0.005	33.501	-0.007	-0.007	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.041	-0.006	30.183	-0.008	-0.008	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.032	0.000	33.836	-0.010	-0.010	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.023	-0.010	37.120	-0.010	-0.010	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.048	0.048	34.295	-0.009	-0.009	0.000	0.000	0.000	0.000
276	B	276	MET	0	0.001	-0.005	31.128	0.000	0.000	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.050	-0.024	35.310	-0.008	-0.008	0.000	0.000	0.000	0.000
278	B	278	GLY	0	-0.002	-0.001	36.065	-0.004	-0.004	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.910	0.978	36.407	-0.164	-0.164	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.006	-0.003	32.315	0.001	0.001	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.010	0.005	31.813	-0.013	-0.013	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.014	-0.003	29.913	0.023	0.023	0.000	0.000	0.000	0.000
283	B	283	GLY	0	0.060	0.032	30.150	0.028	0.028	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.047	-0.013	26.985	-0.005	-0.005	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.065	0.026	28.887	-0.016	-0.016	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.038	-0.007	23.722	-0.024	-0.024	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.003	0.008	27.249	0.023	0.023	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.699	-0.783	21.288	0.788	0.788	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.761	-0.817	20.528	0.704	0.704	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.723	-0.824	16.143	1.502	1.502	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.057	-0.024	20.356	0.097	0.097	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.023	0.004	21.969	-0.077	-0.077	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.045	-0.001	24.595	-0.008	-0.008	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.037	0.016	25.686	-0.023	-0.023	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.761	-0.810	22.250	0.894	0.894	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.023	0.034	25.456	-0.007	-0.007	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.074	0.038	28.549	-0.016	-0.016	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.865	0.950	21.887	-0.875	-0.875	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.082	-0.073	25.302	-0.031	-0.031	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.047	-0.017	28.701	-0.022	-0.022	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.039	-0.042	31.821	-0.030	-0.030	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.009	0.027	31.419	-0.018	-0.018	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.010	0.005	29.269	-0.009	-0.009	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.036	-0.007	29.354	0.033	0.033	0.000	0.000	0.000	0.000
305	B	305	PHE	0	0.003	0.016	26.348	0.017	0.017	0.000	0.000	0.000	0.000
307	B	501	HOH	0	0.021	0.020	27.680	0.008	0.008	0.000	0.000	0.000	0.000
308	B	502	HOH	0	-0.003	-0.016	16.734	0.003	0.003	0.000	0.000	0.000	0.000
309	B	503	HOH	0	0.015	0.006	27.802	0.021	0.021	0.000	0.000	0.000	0.000
310	B	504	HOH	0	-0.011	-0.019	16.941	0.002	0.002	0.000	0.000	0.000	0.000
311	B	505	HOH	0	-0.020	-0.026	20.649	0.047	0.047	0.000	0.000	0.000	0.000
312	B	506	HOH	0	-0.054	-0.052	33.879	-0.008	-0.008	0.000	0.000	0.000	0.000
313	B	507	HOH	0	0.045	0.028	53.769	0.002	0.002	0.000	0.000	0.000	0.000
314	B	508	HOH	0	-0.032	-0.040	39.035	0.000	0.000	0.000	0.000	0.000	0.000
315	B	509	HOH	0	0.001	-0.009	26.502	-0.006	-0.006	0.000	0.000	0.000	0.000
316	B	510	HOH	0	-0.010	-0.015	8.509	-0.042	-0.042	0.000	0.000	0.000	0.000
317	B	511	HOH	0	-0.010	-0.003	20.457	0.005	0.005	0.000	0.000	0.000	0.000
318	B	512	HOH	0	-0.039	-0.030	10.815	0.085	0.085	0.000	0.000	0.000	0.000
319	B	513	HOH	0	-0.033	-0.037	37.379	0.003	0.003	0.000	0.000	0.000	0.000
320	B	514	HOH	0	-0.012	-0.006	24.753	0.009	0.009	0.000	0.000	0.000	0.000
321	B	515	HOH	0	-0.022	-0.036	23.695	-0.004	-0.004	0.000	0.000	0.000	0.000
322	B	516	HOH	0	-0.003	-0.003	26.836	-0.013	-0.013	0.000	0.000	0.000	0.000
323	B	517	HOH	0	-0.001	-0.012	10.683	0.056	0.056	0.000	0.000	0.000	0.000
324	B	518	HOH	0	-0.030	-0.038	43.709	0.005	0.005	0.000	0.000	0.000	0.000
325	B	519	HOH	0	0.001	-0.014	19.914	-0.006	-0.006	0.000	0.000	0.000	0.000
326	B	520	HOH	0	-0.028	-0.023	21.864	-0.024	-0.024	0.000	0.000	0.000	0.000
327	B	521	HOH	0	0.012	-0.005	37.564	0.006	0.006	0.000	0.000	0.000	0.000
329	B	523	HOH	0	-0.039	-0.046	16.901	-0.031	-0.031	0.000	0.000	0.000	0.000
330	B	524	HOH	0	-0.018	-0.022	37.390	-0.008	-0.008	0.000	0.000	0.000	0.000
331	B	525	HOH	0	0.024	0.007	25.340	-0.021	-0.021	0.000	0.000	0.000	0.000
332	B	526	HOH	0	-0.030	-0.025	20.988	-0.015	-0.015	0.000	0.000	0.000	0.000
333	B	527	HOH	0	-0.013	-0.016	18.202	0.019	0.019	0.000	0.000	0.000	0.000
334	B	528	HOH	0	-0.021	-0.013	12.638	0.024	0.024	0.000	0.000	0.000	0.000
335	B	529	HOH	0	-0.043	-0.033	32.375	0.001	0.001	0.000	0.000	0.000	0.000
336	B	530	HOH	0	-0.026	-0.030	10.905	0.037	0.037	0.000	0.000	0.000	0.000
337	B	531	HOH	0	-0.016	-0.016	30.714	0.007	0.007	0.000	0.000	0.000	0.000
338	B	532	HOH	0	-0.007	-0.001	25.781	0.020	0.020	0.000	0.000	0.000	0.000
339	B	533	HOH	0	0.013	0.017	8.004	0.314	0.314	0.000	0.000	0.000	0.000
340	B	534	HOH	0	-0.013	-0.027	11.469	-0.007	-0.007	0.000	0.000	0.000	0.000
341	B	535	HOH	0	-0.010	-0.017	15.922	0.004	0.004	0.000	0.000	0.000	0.000
342	B	536	HOH	0	-0.002	-0.015	18.235	-0.004	-0.004	0.000	0.000	0.000	0.000
343	B	537	HOH	0	-0.033	-0.045	13.540	0.115	0.115	0.000	0.000	0.000	0.000
344	B	538	HOH	0	-0.038	-0.041	21.625	-0.006	-0.006	0.000	0.000	0.000	0.000
345	B	539	HOH	0	-0.017	-0.009	26.086	0.007	0.007	0.000	0.000	0.000	0.000
346	B	540	HOH	0	-0.002	-0.010	5.116	-0.211	-0.211	0.000	0.000	0.000	0.000
347	B	541	HOH	0	-0.059	-0.055	36.482	-0.004	-0.004	0.000	0.000	0.000	0.000
348	B	542	HOH	0	0.001	0.000	8.969	-0.028	-0.028	0.000	0.000	0.000	0.000
349	B	543	HOH	0	-0.037	-0.026	26.585	0.008	0.008	0.000	0.000	0.000	0.000
350	B	544	HOH	0	0.000	-0.008	19.512	-0.020	-0.020	0.000	0.000	0.000	0.000
351	B	545	HOH	0	0.015	0.002	39.159	-0.003	-0.003	0.000	0.000	0.000	0.000
352	B	546	HOH	0	-0.010	-0.026	24.512	0.019	0.019	0.000	0.000	0.000	0.000
353	B	547	HOH	0	-0.002	-0.015	18.303	-0.013	-0.013	0.000	0.000	0.000	0.000
354	B	548	HOH	0	0.022	-0.004	23.408	0.004	0.004	0.000	0.000	0.000	0.000
355	B	549	HOH	0	-0.004	-0.032	15.635	0.065	0.065	0.000	0.000	0.000	0.000
356	B	550	HOH	0	-0.027	-0.032	28.610	0.003	0.003	0.000	0.000	0.000	0.000
357	B	551	HOH	0	0.013	-0.001	19.443	0.006	0.006	0.000	0.000	0.000	0.000
358	B	552	HOH	0	0.009	-0.001	7.797	0.084	0.084	0.000	0.000	0.000	0.000
359	B	553	HOH	0	-0.036	-0.046	25.251	-0.006	-0.006	0.000	0.000	0.000	0.000
361	B	555	HOH	0	0.003	0.003	7.384	-0.049	-0.049	0.000	0.000	0.000	0.000
362	B	556	HOH	0	0.002	0.003	24.400	-0.028	-0.028	0.000	0.000	0.000	0.000
363	B	557	HOH	0	-0.022	-0.033	11.381	-0.054	-0.054	0.000	0.000	0.000	0.000
364	B	558	HOH	0	-0.014	-0.020	42.405	0.002	0.002	0.000	0.000	0.000	0.000
365	B	559	HOH	0	-0.028	-0.017	39.125	-0.001	-0.001	0.000	0.000	0.000	0.000
366	B	560	HOH	0	-0.004	-0.012	16.614	0.006	0.006	0.000	0.000	0.000	0.000
367	B	561	HOH	0	-0.023	-0.008	45.209	0.001	0.001	0.000	0.000	0.000	0.000
368	B	562	HOH	0	-0.020	-0.019	44.199	-0.003	-0.003	0.000	0.000	0.000	0.000
369	B	563	HOH	0	-0.025	-0.025	21.132	-0.009	-0.009	0.000	0.000	0.000	0.000
370	B	564	HOH	0	-0.004	-0.019	32.171	-0.009	-0.009	0.000	0.000	0.000	0.000
371	B	565	HOH	0	0.006	-0.008	40.360	-0.006	-0.006	0.000	0.000	0.000	0.000
372	B	566	HOH	0	0.003	-0.005	7.787	0.043	0.043	0.000	0.000	0.000	0.000
373	B	567	HOH	0	-0.018	-0.021	27.600	0.013	0.013	0.000	0.000	0.000	0.000
375	B	569	HOH	0	-0.017	-0.016	9.777	-0.035	-0.035	0.000	0.000	0.000	0.000
376	B	570	HOH	0	-0.001	0.000	21.528	-0.024	-0.024	0.000	0.000	0.000	0.000
377	B	571	HOH	0	-0.004	-0.011	22.885	0.004	0.004	0.000	0.000	0.000	0.000
379	B	573	HOH	0	-0.005	0.003	21.582	-0.009	-0.009	0.000	0.000	0.000	0.000
381	B	575	HOH	0	0.000	-0.023	17.425	0.016	0.016	0.000	0.000	0.000	0.000
382	B	576	HOH	0	0.009	-0.006	16.885	0.010	0.010	0.000	0.000	0.000	0.000
383	B	577	HOH	0	-0.017	-0.010	18.108	-0.019	-0.019	0.000	0.000	0.000	0.000
384	B	578	HOH	0	-0.048	-0.040	8.379	-0.060	-0.060	0.000	0.000	0.000	0.000
385	B	579	HOH	0	0.004	-0.005	37.836	-0.006	-0.006	0.000	0.000	0.000	0.000
387	B	581	HOH	0	-0.026	-0.035	26.523	-0.013	-0.013	0.000	0.000	0.000	0.000
388	B	582	HOH	0	-0.008	-0.009	23.863	-0.004	-0.004	0.000	0.000	0.000	0.000
389	B	583	HOH	0	-0.026	-0.016	20.336	0.026	0.026	0.000	0.000	0.000	0.000
390	B	584	HOH	0	-0.024	-0.033	10.300	0.226	0.226	0.000	0.000	0.000	0.000
391	B	585	HOH	0	0.009	-0.012	25.295	-0.013	-0.013	0.000	0.000	0.000	0.000
392	B	586	HOH	0	-0.019	-0.012	17.349	0.024	0.024	0.000	0.000	0.000	0.000
393	B	587	HOH	0	0.008	-0.002	27.737	0.006	0.006	0.000	0.000	0.000	0.000
394	B	588	HOH	0	-0.032	-0.022	34.751	0.006	0.006	0.000	0.000	0.000	0.000
395	B	589	HOH	0	0.011	0.004	23.839	-0.007	-0.007	0.000	0.000	0.000	0.000
396	B	590	HOH	0	0.045	0.031	35.534	0.004	0.004	0.000	0.000	0.000	0.000
397	B	591	HOH	0	0.030	0.018	27.499	0.000	0.000	0.000	0.000	0.000	0.000
398	B	592	HOH	0	-0.053	-0.036	27.315	-0.003	-0.003	0.000	0.000	0.000	0.000
399	B	593	HOH	0	-0.047	-0.039	33.364	0.006	0.006	0.000	0.000	0.000	0.000
400	B	594	HOH	0	-0.032	-0.028	43.470	0.002	0.002	0.000	0.000	0.000	0.000
401	B	595	HOH	0	-0.023	-0.027	24.246	-0.016	-0.016	0.000	0.000	0.000	0.000
402	B	596	HOH	0	-0.005	-0.003	21.639	-0.026	-0.026	0.000	0.000	0.000	0.000
403	B	597	HOH	0	-0.062	-0.041	20.541	-0.032	-0.032	0.000	0.000	0.000	0.000
404	B	598	HOH	0	-0.008	-0.003	15.590	0.006	0.006	0.000	0.000	0.000	0.000
405	B	599	HOH	0	-0.037	-0.033	34.927	-0.005	-0.005	0.000	0.000	0.000	0.000
406	B	600	HOH	0	-0.019	-0.021	44.180	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	601	HOH	0	-0.020	-0.030	14.075	-0.052	-0.052	0.000	0.000	0.000	0.000
408	B	602	HOH	0	-0.020	-0.028	18.163	0.004	0.004	0.000	0.000	0.000	0.000
409	B	603	HOH	0	-0.019	-0.013	43.474	0.000	0.000	0.000	0.000	0.000	0.000
410	B	604	HOH	0	-0.003	-0.003	15.139	-0.023	-0.023	0.000	0.000	0.000	0.000
411	B	605	HOH	0	-0.008	-0.003	26.491	0.011	0.011	0.000	0.000	0.000	0.000
412	B	606	HOH	0	-0.029	-0.019	27.271	0.009	0.009	0.000	0.000	0.000	0.000
413	B	607	HOH	0	-0.018	-0.011	21.277	-0.017	-0.017	0.000	0.000	0.000	0.000
414	B	608	HOH	0	0.029	0.002	9.569	-0.065	-0.065	0.000	0.000	0.000	0.000
415	B	609	HOH	0	-0.041	-0.031	20.047	-0.017	-0.017	0.000	0.000	0.000	0.000
416	B	610	HOH	0	-0.007	-0.005	12.347	-0.056	-0.056	0.000	0.000	0.000	0.000
417	B	611	HOH	0	-0.039	-0.022	19.313	0.016	0.016	0.000	0.000	0.000	0.000
418	B	612	HOH	0	-0.006	-0.010	32.015	-0.010	-0.010	0.000	0.000	0.000	0.000
419	B	613	HOH	0	-0.013	-0.029	11.699	0.050	0.050	0.000	0.000	0.000	0.000
420	B	614	HOH	0	0.001	0.002	42.208	-0.004	-0.004	0.000	0.000	0.000	0.000
421	B	615	HOH	0	-0.050	-0.043	22.390	-0.026	-0.026	0.000	0.000	0.000	0.000
422	B	616	HOH	0	-0.006	-0.011	42.969	-0.004	-0.004	0.000	0.000	0.000	0.000
423	B	617	HOH	0	0.018	-0.003	19.554	0.018	0.018	0.000	0.000	0.000	0.000
424	B	618	HOH	0	-0.020	-0.039	24.569	0.029	0.029	0.000	0.000	0.000	0.000
425	B	619	HOH	0	-0.022	-0.019	44.981	-0.003	-0.003	0.000	0.000	0.000	0.000
426	B	620	HOH	0	-0.013	-0.026	10.860	-0.037	-0.037	0.000	0.000	0.000	0.000
427	B	621	HOH	0	-0.036	-0.036	26.916	-0.008	-0.008	0.000	0.000	0.000	0.000
428	B	622	HOH	0	0.002	0.002	13.001	-0.111	-0.111	0.000	0.000	0.000	0.000
429	B	623	HOH	0	-0.034	-0.033	20.345	0.015	0.015	0.000	0.000	0.000	0.000
430	B	624	HOH	0	-0.020	-0.016	20.247	-0.003	-0.003	0.000	0.000	0.000	0.000
431	B	625	HOH	0	-0.025	-0.021	36.518	-0.004	-0.004	0.000	0.000	0.000	0.000
432	B	626	HOH	0	0.024	-0.001	16.289	0.005	0.005	0.000	0.000	0.000	0.000
433	B	627	HOH	0	-0.049	-0.048	26.702	0.002	0.002	0.000	0.000	0.000	0.000
434	B	628	HOH	0	-0.042	-0.024	30.247	-0.002	-0.002	0.000	0.000	0.000	0.000
435	B	629	HOH	0	-0.019	-0.022	33.448	-0.006	-0.006	0.000	0.000	0.000	0.000
436	B	630	HOH	0	0.013	0.010	19.429	-0.009	-0.009	0.000	0.000	0.000	0.000
437	B	631	HOH	0	-0.049	-0.039	19.079	0.061	0.061	0.000	0.000	0.000	0.000
438	B	632	HOH	0	0.000	-0.003	23.239	-0.009	-0.009	0.000	0.000	0.000	0.000
439	B	633	HOH	0	-0.029	-0.020	38.106	-0.003	-0.003	0.000	0.000	0.000	0.000
440	B	634	HOH	0	0.010	0.001	19.794	-0.012	-0.012	0.000	0.000	0.000	0.000
441	B	635	HOH	0	-0.010	-0.007	11.575	-0.043	-0.043	0.000	0.000	0.000	0.000
442	B	636	HOH	0	-0.040	-0.035	15.963	-0.058	-0.058	0.000	0.000	0.000	0.000
443	B	637	HOH	0	-0.017	-0.023	40.171	-0.002	-0.002	0.000	0.000	0.000	0.000
444	B	638	HOH	0	0.000	-0.023	43.327	0.004	0.004	0.000	0.000	0.000	0.000
445	B	639	HOH	0	0.007	0.003	14.716	-0.029	-0.029	0.000	0.000	0.000	0.000
446	B	640	HOH	0	-0.012	-0.012	16.466	-0.013	-0.013	0.000	0.000	0.000	0.000
447	B	641	HOH	0	-0.045	-0.042	35.996	-0.001	-0.001	0.000	0.000	0.000	0.000
448	B	642	HOH	0	-0.042	-0.036	20.441	-0.025	-0.025	0.000	0.000	0.000	0.000
449	B	643	HOH	0	-0.013	-0.018	9.743	0.024	0.024	0.000	0.000	0.000	0.000
451	B	645	HOH	0	-0.039	-0.031	12.264	-0.021	-0.021	0.000	0.000	0.000	0.000
453	B	647	HOH	0	-0.044	-0.039	27.606	0.003	0.003	0.000	0.000	0.000	0.000
454	B	648	HOH	0	-0.023	-0.033	6.793	-0.011	-0.011	0.000	0.000	0.000	0.000
455	B	649	HOH	0	-0.034	-0.029	13.133	-0.033	-0.033	0.000	0.000	0.000	0.000
456	B	650	HOH	0	0.013	0.000	24.101	0.023	0.023	0.000	0.000	0.000	0.000
457	B	651	HOH	0	-0.043	-0.038	22.480	-0.001	-0.001	0.000	0.000	0.000	0.000
458	B	652	HOH	0	0.013	0.001	15.202	-0.026	-0.026	0.000	0.000	0.000	0.000
459	B	653	HOH	0	-0.018	-0.019	38.515	-0.008	-0.008	0.000	0.000	0.000	0.000
460	B	654	HOH	0	-0.007	-0.008	30.850	0.001	0.001	0.000	0.000	0.000	0.000
461	B	655	HOH	0	-0.018	-0.013	22.932	-0.003	-0.003	0.000	0.000	0.000	0.000
462	B	656	HOH	0	-0.015	-0.016	19.574	0.045	0.045	0.000	0.000	0.000	0.000
463	B	657	HOH	0	-0.012	-0.010	43.260	-0.006	-0.006	0.000	0.000	0.000	0.000
464	B	658	HOH	0	-0.019	-0.013	24.626	-0.003	-0.003	0.000	0.000	0.000	0.000
465	B	659	HOH	0	0.006	-0.002	26.678	-0.007	-0.007	0.000	0.000	0.000	0.000
466	B	660	HOH	0	-0.009	-0.012	22.074	0.006	0.006	0.000	0.000	0.000	0.000
467	B	661	HOH	0	0.013	0.008	39.669	-0.004	-0.004	0.000	0.000	0.000	0.000
468	B	662	HOH	0	0.037	0.017	24.484	-0.023	-0.023	0.000	0.000	0.000	0.000
469	B	663	HOH	0	-0.039	-0.026	6.606	-0.378	-0.378	0.000	0.000	0.000	0.000
470	B	664	HOH	0	-0.005	-0.011	35.764	0.005	0.005	0.000	0.000	0.000	0.000
471	B	665	HOH	0	-0.014	-0.010	23.631	-0.003	-0.003	0.000	0.000	0.000	0.000
473	B	667	HOH	0	-0.010	-0.013	11.221	0.043	0.043	0.000	0.000	0.000	0.000
474	B	668	HOH	0	0.007	0.003	24.972	0.028	0.028	0.000	0.000	0.000	0.000
475	B	669	HOH	0	0.020	0.006	5.976	0.035	0.035	0.000	0.000	0.000	0.000
476	B	670	HOH	0	0.014	-0.007	8.144	-0.049	-0.049	0.000	0.000	0.000	0.000
477	B	671	HOH	0	-0.012	-0.011	39.605	-0.004	-0.004	0.000	0.000	0.000	0.000
478	B	672	HOH	0	-0.001	-0.001	13.884	-0.017	-0.017	0.000	0.000	0.000	0.000
479	B	673	HOH	0	0.043	0.027	46.588	0.004	0.004	0.000	0.000	0.000	0.000
480	B	674	HOH	0	-0.013	-0.023	18.710	0.022	0.022	0.000	0.000	0.000	0.000
481	B	675	HOH	0	0.031	0.019	29.807	0.017	0.017	0.000	0.000	0.000	0.000
482	B	676	HOH	0	-0.029	-0.023	31.499	-0.009	-0.009	0.000	0.000	0.000	0.000
483	B	677	HOH	0	0.013	-0.003	40.168	-0.001	-0.001	0.000	0.000	0.000	0.000
484	B	678	HOH	0	-0.026	-0.019	28.454	0.018	0.018	0.000	0.000	0.000	0.000
485	B	679	HOH	0	-0.027	-0.024	15.498	-0.029	-0.029	0.000	0.000	0.000	0.000
486	B	680	HOH	0	-0.012	-0.006	18.996	0.002	0.002	0.000	0.000	0.000	0.000
487	B	681	HOH	0	-0.003	-0.004	41.757	0.000	0.000	0.000	0.000	0.000	0.000
488	B	682	HOH	0	-0.013	-0.004	16.830	-0.023	-0.023	0.000	0.000	0.000	0.000
489	B	683	HOH	0	-0.031	-0.023	12.637	-0.028	-0.028	0.000	0.000	0.000	0.000
490	B	684	HOH	0	-0.034	-0.049	20.393	-0.015	-0.015	0.000	0.000	0.000	0.000
491	B	685	HOH	0	-0.010	-0.023	9.500	0.013	0.013	0.000	0.000	0.000	0.000
492	B	686	HOH	0	-0.052	-0.043	10.079	-0.017	-0.017	0.000	0.000	0.000	0.000
493	B	687	HOH	0	0.029	0.007	22.006	0.019	0.019	0.000	0.000	0.000	0.000
494	B	688	HOH	0	0.002	-0.010	31.019	-0.001	-0.001	0.000	0.000	0.000	0.000
495	B	689	HOH	0	-0.013	-0.019	24.281	-0.012	-0.012	0.000	0.000	0.000	0.000
496	B	690	HOH	0	0.030	0.007	40.767	-0.001	-0.001	0.000	0.000	0.000	0.000
497	B	691	HOH	0	0.006	-0.003	21.662	0.000	0.000	0.000	0.000	0.000	0.000
498	B	692	HOH	0	0.020	0.006	22.786	0.004	0.004	0.000	0.000	0.000	0.000
499	B	693	HOH	0	-0.011	-0.001	12.857	-0.099	-0.099	0.000	0.000	0.000	0.000
500	B	694	HOH	0	-0.010	-0.018	27.236	0.014	0.014	0.000	0.000	0.000	0.000
501	B	695	HOH	0	-0.009	-0.018	40.765	0.003	0.003	0.000	0.000	0.000	0.000
502	B	696	HOH	0	0.014	0.003	22.433	0.016	0.016	0.000	0.000	0.000	0.000
503	B	697	HOH	0	0.025	0.006	10.128	-0.018	-0.018	0.000	0.000	0.000	0.000
504	B	698	HOH	0	-0.025	-0.024	20.042	-0.010	-0.010	0.000	0.000	0.000	0.000
505	B	699	HOH	0	-0.029	-0.028	26.918	-0.003	-0.003	0.000	0.000	0.000	0.000
506	B	700	HOH	0	0.015	0.006	7.302	0.464	0.464	0.000	0.000	0.000	0.000
507	B	701	HOH	0	-0.034	-0.032	29.598	-0.001	-0.001	0.000	0.000	0.000	0.000
508	B	702	HOH	0	-0.040	-0.032	35.529	-0.003	-0.003	0.000	0.000	0.000	0.000
509	B	703	HOH	0	0.011	-0.002	21.362	0.009	0.009	0.000	0.000	0.000	0.000
510	B	704	HOH	0	-0.023	-0.016	20.330	0.002	0.002	0.000	0.000	0.000	0.000
511	B	705	HOH	0	0.023	0.017	40.933	-0.005	-0.005	0.000	0.000	0.000	0.000
512	B	706	HOH	0	-0.017	-0.008	24.764	-0.006	-0.006	0.000	0.000	0.000	0.000
513	B	707	HOH	0	-0.045	-0.044	10.925	-0.049	-0.049	0.000	0.000	0.000	0.000
514	B	708	HOH	0	-0.022	-0.023	21.887	-0.005	-0.005	0.000	0.000	0.000	0.000
515	B	709	HOH	0	0.009	0.002	15.912	-0.023	-0.023	0.000	0.000	0.000	0.000
516	B	710	HOH	0	-0.020	-0.009	18.354	-0.009	-0.009	0.000	0.000	0.000	0.000
517	B	711	HOH	0	-0.022	-0.031	11.185	0.055	0.055	0.000	0.000	0.000	0.000
518	B	712	HOH	0	-0.025	-0.020	29.540	0.004	0.004	0.000	0.000	0.000	0.000
519	B	713	HOH	0	-0.017	-0.016	16.626	-0.021	-0.021	0.000	0.000	0.000	0.000
520	B	714	HOH	0	-0.017	-0.013	19.276	-0.018	-0.018	0.000	0.000	0.000	0.000
521	B	715	HOH	0	-0.024	-0.021	5.051	-0.224	-0.224	0.000	0.000	0.000	0.000
522	B	716	HOH	0	-0.045	-0.037	22.169	-0.020	-0.020	0.000	0.000	0.000	0.000
523	B	717	HOH	0	-0.013	-0.006	21.066	-0.013	-0.013	0.000	0.000	0.000	0.000
524	B	718	HOH	0	0.031	0.019	10.490	-0.067	-0.067	0.000	0.000	0.000	0.000
525	B	719	HOH	0	-0.015	-0.017	10.634	0.018	0.018	0.000	0.000	0.000	0.000
526	B	720	HOH	0	-0.013	-0.007	16.441	-0.006	-0.006	0.000	0.000	0.000	0.000
527	B	721	HOH	0	0.049	0.027	20.599	-0.003	-0.003	0.000	0.000	0.000	0.000
528	B	722	HOH	0	-0.023	-0.025	24.077	0.007	0.007	0.000	0.000	0.000	0.000
529	B	723	HOH	0	-0.031	-0.024	38.077	-0.004	-0.004	0.000	0.000	0.000	0.000
530	B	724	HOH	0	-0.062	-0.043	40.801	-0.004	-0.004	0.000	0.000	0.000	0.000
531	B	725	HOH	0	-0.002	0.003	19.628	-0.028	-0.028	0.000	0.000	0.000	0.000
532	B	726	HOH	0	-0.016	-0.029	29.385	0.014	0.014	0.000	0.000	0.000	0.000
533	B	727	HOH	0	-0.027	-0.016	17.466	-0.029	-0.029	0.000	0.000	0.000	0.000
534	B	728	HOH	0	0.028	0.011	25.430	0.011	0.011	0.000	0.000	0.000	0.000
535	B	729	HOH	0	0.045	0.029	25.666	-0.001	-0.001	0.000	0.000	0.000	0.000
536	B	730	HOH	0	-0.040	-0.039	7.882	-0.129	-0.129	0.000	0.000	0.000	0.000
537	B	731	HOH	0	-0.013	-0.009	16.944	-0.004	-0.004	0.000	0.000	0.000	0.000
538	B	732	HOH	0	0.001	-0.010	23.045	-0.032	-0.032	0.000	0.000	0.000	0.000
539	B	733	HOH	0	-0.013	-0.010	17.826	-0.014	-0.014	0.000	0.000	0.000	0.000
540	B	734	HOH	0	0.013	0.007	40.496	0.003	0.003	0.000	0.000	0.000	0.000
541	B	735	HOH	0	-0.007	0.000	22.238	-0.004	-0.004	0.000	0.000	0.000	0.000
542	B	736	HOH	0	-0.022	-0.023	17.650	-0.042	-0.042	0.000	0.000	0.000	0.000
543	B	737	HOH	0	-0.038	-0.036	16.738	-0.011	-0.011	0.000	0.000	0.000	0.000
544	B	738	HOH	0	-0.031	-0.029	39.986	-0.006	-0.006	0.000	0.000	0.000	0.000
545	B	739	HOH	0	-0.001	-0.006	28.943	0.001	0.001	0.000	0.000	0.000	0.000
546	B	740	HOH	0	0.004	-0.003	29.680	0.003	0.003	0.000	0.000	0.000	0.000
547	B	741	HOH	0	0.018	0.015	15.561	-0.035	-0.035	0.000	0.000	0.000	0.000
548	B	742	HOH	0	-0.048	-0.032	31.485	0.012	0.012	0.000	0.000	0.000	0.000
549	B	743	HOH	0	-0.005	-0.008	7.888	0.024	0.024	0.000	0.000	0.000	0.000
550	B	744	HOH	0	-0.035	-0.031	17.411	0.036	0.036	0.000	0.000	0.000	0.000
551	B	745	HOH	0	-0.031	-0.024	26.213	0.005	0.005	0.000	0.000	0.000	0.000
552	B	746	HOH	0	-0.031	-0.025	17.277	0.018	0.018	0.000	0.000	0.000	0.000
553	B	747	HOH	0	-0.011	-0.015	38.670	-0.005	-0.005	0.000	0.000	0.000	0.000
554	B	748	HOH	0	0.005	0.004	14.499	0.104	0.104	0.000	0.000	0.000	0.000
555	B	749	HOH	0	-0.014	-0.019	39.687	0.000	0.000	0.000	0.000	0.000	0.000
556	B	750	HOH	0	-0.015	-0.018	46.347	-0.004	-0.004	0.000	0.000	0.000	0.000
557	B	751	HOH	0	-0.006	-0.011	19.014	0.004	0.004	0.000	0.000	0.000	0.000
558	B	752	HOH	0	0.026	0.013	42.275	0.004	0.004	0.000	0.000	0.000	0.000
559	B	753	HOH	0	-0.041	-0.042	24.448	0.023	0.023	0.000	0.000	0.000	0.000
560	B	754	HOH	0	-0.008	-0.007	23.300	0.008	0.008	0.000	0.000	0.000	0.000
561	B	755	HOH	0	-0.031	-0.022	24.895	-0.004	-0.004	0.000	0.000	0.000	0.000
562	B	756	HOH	0	-0.010	-0.021	20.195	-0.024	-0.024	0.000	0.000	0.000	0.000
563	B	757	HOH	0	0.004	0.001	42.507	0.001	0.001	0.000	0.000	0.000	0.000
564	B	758	HOH	0	0.002	-0.003	27.488	0.009	0.009	0.000	0.000	0.000	0.000
565	B	759	HOH	0	-0.019	-0.010	27.339	-0.009	-0.009	0.000	0.000	0.000	0.000
566	B	760	HOH	0	-0.021	-0.015	13.757	0.029	0.029	0.000	0.000	0.000	0.000
567	B	761	HOH	0	-0.012	-0.013	18.107	-0.041	-0.041	0.000	0.000	0.000	0.000
568	B	762	HOH	0	0.014	0.007	22.112	0.009	0.009	0.000	0.000	0.000	0.000
569	B	763	HOH	0	-0.043	-0.032	44.540	-0.001	-0.001	0.000	0.000	0.000	0.000
570	B	764	HOH	0	-0.007	-0.019	31.490	0.009	0.009	0.000	0.000	0.000	0.000
571	B	765	HOH	0	0.029	0.027	28.554	0.001	0.001	0.000	0.000	0.000	0.000
572	B	766	HOH	0	-0.018	-0.014	44.094	0.000	0.000	0.000	0.000	0.000	0.000
573	B	767	HOH	0	-0.016	-0.014	44.877	-0.002	-0.002	0.000	0.000	0.000	0.000
574	B	768	HOH	0	-0.014	-0.009	45.056	0.000	0.000	0.000	0.000	0.000	0.000
575	B	769	HOH	0	0.009	0.009	22.812	-0.007	-0.007	0.000	0.000	0.000	0.000
576	B	770	HOH	0	-0.021	-0.021	11.715	0.024	0.024	0.000	0.000	0.000	0.000
577	B	771	HOH	0	0.011	0.009	13.015	-0.019	-0.019	0.000	0.000	0.000	0.000
578	B	772	HOH	0	-0.020	-0.024	16.546	0.004	0.004	0.000	0.000	0.000	0.000
579	B	773	HOH	0	-0.023	-0.014	36.747	-0.009	-0.009	0.000	0.000	0.000	0.000
580	B	774	HOH	0	-0.051	-0.040	39.879	0.004	0.004	0.000	0.000	0.000	0.000
581	B	775	HOH	0	-0.006	-0.008	25.271	0.005	0.005	0.000	0.000	0.000	0.000
582	B	776	HOH	0	0.026	0.011	15.595	0.019	0.019	0.000	0.000	0.000	0.000
583	B	777	HOH	0	-0.029	-0.026	28.559	-0.006	-0.006	0.000	0.000	0.000	0.000
584	B	778	HOH	0	-0.002	-0.005	43.389	0.004	0.004	0.000	0.000	0.000	0.000
585	B	779	HOH	0	0.031	0.022	10.028	-0.105	-0.105	0.000	0.000	0.000	0.000
586	B	780	HOH	0	0.011	0.008	10.861	-0.068	-0.068	0.000	0.000	0.000	0.000
587	B	781	HOH	0	-0.011	-0.014	43.123	0.001	0.001	0.000	0.000	0.000	0.000
588	B	782	HOH	0	0.057	0.029	23.290	0.031	0.031	0.000	0.000	0.000	0.000
589	B	783	HOH	0	0.000	0.000	21.951	-0.010	-0.010	0.000	0.000	0.000	0.000
590	B	784	HOH	0	-0.015	-0.010	42.637	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #306(B:402:K36)